3-Hexanol

Base Information

• Chemical Name: 3-Hexanol
• CAS No.: 623-37-0
• Deprecated CAS: 17015-11-1
• Molecular Formula: C6H14O
• Molecular Weight: 102.177
• Hs Code.: 29051990
• European Community (EC) Number: 210-790-0
• NSC Number: 60708
• UNII: I1ZTO95J84
• DSSTox Substance ID: DTXSID70862314
• Nikkaji Number: J94.874H
• Wikipedia: 3-Hexanol
• Wikidata: Q83763
• Metabolomics Workbench ID: 137019
• ChEMBL ID: CHEMBL46678
• Mol file: 623-37-0.mol

Synonyms:3-HEXANOL;Hexan-3-ol;623-37-0;Ethyl propyl carbinol;3-Hexyl alcohol;3-Hexanol (natural);FEMA No. 3351;EINECS 210-790-0;NSC 60708;UNII-I1ZTO95J84;I1ZTO95J84;CHEBI:88653;FEMA 3351;NSC-60708;Ethylpropylcarbinol;NSC60708;MFCD00004582;Hexanol-(3);3-Hexanol, 97%;DL-3-HEXANOL;3-HEXANOL [FHFI];3-Hexanol, >=97%;SCHEMBL15033;C2H5CH(OH)C3H7;CHEMBL46678;3-Hexanol, analytical standard;(+/-)-3-HEXANOL;DTXSID70862314;AKOS009157163;LS-75378;FT-0615780;H0132;EN300-107419;F16582;Q83763

Chemical Property of 3-Hexanol

Chemical Property:

• Appearance/Colour: clear colourless liquid
• Vapor Pressure: 10 mm Hg ( 39 °C)
• Melting Point: -57 °C
• Refractive Index: n20/D 1.401(lit.)
• Boiling Point: 134.999 °C at 760 mmHg
• PKA: 15.31±0.20(Predicted)
• Flash Point: 41.667 °C
• PSA: 20.23000
• Density: 0.814 g/cm³
• LogP: 1.55740
• Storage Temp.: Flammables area
• Solubility.: Soluble in alcohol.
• Water Solubility.: 15.84g/L(25 oC)
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 102.104465066
• Heavy Atom Count: 7
• Complexity: 35.2

Purity/Quality:

≥99.0% ^*data from raw suppliers

3-Hexanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 10-48/23-62-67
• Safety Statements: 36/37-45-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCCC(CC)O
• Description: 3-Hexanol is alcoholic, ethereal, medicinal. May be synthesized by hydroboration of ds-3-hexene; from 3-hexyne; from l-(and 2-) hexenes.
• Uses: It finds it application as a flavoring agent or adjuvant.

Technology Process of 3-Hexanol

There total 84 articles about 3-Hexanol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 10.0%

hexane (110-54-3) → n-hexan-3-ol (623-37-0) + n-hexan-2-ol (626-93-7) + n-hexan-2-one (591-78-6) + n-hexan-3-one (589-38-8)

Guidance literature:

With [2,2]bipyridinyl; Ba; trifluoroacetic acid; In dichloromethane; at 20 ℃; for 0.25h; Product distribution;

DOI:10.1039/c39950000943

Reference yield:

D-sorbitol (50-70-4) → tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + TETRAHYDROPYRANE (142-68-7) + 2-methyltetrahydrofuran (96-47-9) + 2,5-dimethyltetrahydrofuran (1003-38-9) + methanol (67-56-1) + propan-1-ol (71-23-8) + 2-Methylcyclopentanone (1120-72-5) + 3-methyl-cyclopentanone (1757-42-2,6195-92-2) + propylene glycol (57-55-6,63625-56-9) + ethanol (64-17-5) + n-hexan-3-ol (623-37-0) + 2-methylpentan-1-ol (105-30-6) + (S)-Ethyl lactate (687-47-8) + pentan-1-ol (71-41-0) + vinyl formate (692-45-5) + n-hexan-2-one (591-78-6) + n-hexan-3-one (589-38-8) + Isopropyl acetate (108-21-4) + 3-Hydroxy-2-pentanone (3142-66-3,113919-08-7) + acetic acid (64-19-7,77671-22-8) + propionaldehyde (123-38-6) + 2-Pentanone (107-87-9) + propionic acid (802294-64-0,79-09-4) + 1-Hydroxy-2-butanone (5077-67-8) + 2,5-hexanedione (110-13-4) + isopropyl alcohol (67-63-0,8013-70-5) + acetone (67-64-1) + glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) + pentan-3-one (96-22-0) + isobutyric Acid (79-31-2) + butanone (78-93-3) + iso-butanol (78-92-2,15892-23-6) + hexanoic acid (142-62-1) + Isosorbide (652-67-5) + butyric acid (107-92-6) + 2.3-butanediol (513-85-9) + hexan-1-ol (111-27-3) + valeric acid (109-52-4)

Guidance literature:

platinum on carbon; In water; for 3h; Direct aqueous phase reforming;

Reference yield:

microalgae → propylene glycol (57-55-6,63625-56-9) + i-Amyl alcohol (123-51-3) + n-hexan-3-ol (623-37-0) + 2-methyl-propan-1-ol (78-83-1) + Cyclopentanol (96-41-3) + ethylene glycol (107-21-1) + trimethyleneglycol (504-63-2) + 1,2-dihydroxybutane (584-03-2)

Guidance literature:

With hydrogen; In water; at 250 ℃; for 3h; under 45004.5 Torr; Pressure; Temperature; Time; Reagent/catalyst; Autoclave; High pressure;

DOI:10.1039/c4gc02467b

upstream raw materials:

1-hexene

3-hexene

n-hexan-3-one

1-hexyn-3-ol

Downstream raw materials:

3-bromohexane

hexane

3-chlorohexane

n-hexan-3-one

Refernces

• 1、 Xing, Jiacheng,Yuan, Danhua,Liu, Hanbang,Tong, Yansi,Xu, Yunpeng,Liu, Zhongmin. "Synthesis of TS-1 zeolites from a polymer containing titanium and silicon". . p. 6205 - 6213. Retrieved 2021/03/22.
• 2、 Morimoto, Mariko,Cao, Wendy,Bergman, Robert G.,Raymond, Kenneth N.,Toste, F. Dean. "Chemoselective and Site-Selective Reductions Catalyzed by a Supramolecular Host and a Pyridine-Borane Cofactor". supporting information. p. 2108 - 2114. Retrieved 2021/02/06.